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Ab initio molecular dynamics study of fluid H2O-CO2 mixture in broad pressure-temperature range
KTH, Skolan för teknikvetenskap (SCI), Fysik, Kondenserade materiens teori. Ningbo Univ, Peoples R China; Dalian Univ Technol, Peoples R China.
KTH, Skolan för teknikvetenskap (SCI), Fysik, Kondenserade materiens teori.ORCID-id: 0000-0001-7531-3210
2017 (engelsk)Inngår i: AIP Advances, ISSN 2158-3226, E-ISSN 2158-3226, Vol. 7, nr 11, artikkel-id 115217Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Properties of H2O and CO2 fluid and their mixtures under extreme pressures and temperatures are poorly known yet critically important in a number of applications. Several hundreds of first-principles molecular dynamics (FPMD) runs have been performed to obtain the pressure-volume-temperature (P-V-T) data on supercritical H2O, CO2, and H2O-CO2 mixtures. The pressure-temperature (P-T) range are from 0.5 GPa to 104 GPa (48.5 GPa for CO2) and from 600 K to 4000 K. Based on these data, we evaluate several existing equations of state (EOS) for the fluid H2O, CO2, and H2O-CO2 mixture. The results show that the EOS for H2O from Belonoshko et al. [Geochim. Cosmochim. Acta 55, 381-387; Geochim. Cosmochim. Acta 55, 3191-3208; Geochim. Cosmochim. Acta 56, 3611-3626; Comput. Geosci. 18, 1267-1269] not only can be used in the studied P-T range but also is accurate enough to be used for prediction of P-V-T data. In addition, IAPWS-95 EOS for H2O shows excellent extrapolation behavior beyond 1.0 GPa and 1273 K. However, for the case of CO2, none of the existing EOS produces data in agreement with the FPMD results. We created new EOS for CO2. The precision of the new EOS is tested by comparison to the calculated P-V-T data, fugacity coefficient of the CO2 fluid derived from high P-T experimental data as well as to the (very scarce) experimental volumetric data in the high P-T range. On the basis of our FPMD data we created a new EOS for H2O-CO2 mixture. The new EOS for the mixture is in reasonable agreement with experimental data.

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2017. Vol. 7, nr 11, artikkel-id 115217
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URN: urn:nbn:se:kth:diva-220283DOI: 10.1063/1.5006131ISI: 000416825700067Scopus ID: 2-s2.0-85035030472OAI: oai:DiVA.org:kth-220283DiVA, id: diva2:1169102
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QC 20171222

Tilgjengelig fra: 2017-12-22 Laget: 2017-12-22 Sist oppdatert: 2017-12-22bibliografisk kontrollert

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